REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mf6_1_A DATA FIRST_RESID 0 DATA SEQUENCE GSDTTITQNQ TGYDNGYFYS FRTDAPGTVS MTLHSGGSYS TSWRNTGLFL DATA SEQUENCE AGKGWSTGGR RTVTYNASFN PSGNARLTLY GWTRNPLVSY HIVESWGTYR DATA SEQUENCE PTGTYKGTVT TDGGTYDIYE TWRYNAPSIE GTRTYQQFWS VRQQKRTSGT DATA SEQUENCE ITIGNHFDAW ARAGMNLGSH DYQIMATEGY QSSGSSTVSI SEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.900 174.900 0.000 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 1 S N -1.425 114.275 115.700 -0.000 0.000 2.338 1 S HA 0.108 4.579 4.470 0.002 0.000 0.144 1 S C -0.395 174.203 174.600 -0.004 0.000 0.669 1 S CA 0.261 58.461 58.200 0.000 0.000 1.465 1 S CB -0.587 62.616 63.200 0.006 0.000 0.950 1 S HN 0.609 nan 8.310 nan 0.000 0.294 2 D N 2.613 123.018 120.400 0.008 0.000 2.390 2 D HA 0.322 4.964 4.640 0.002 0.000 0.236 2 D C -0.083 176.186 176.300 -0.053 0.000 1.189 2 D CA 1.145 55.141 54.000 -0.007 0.000 0.887 2 D CB 0.570 41.401 40.800 0.051 0.000 1.198 2 D HN 0.173 nan 8.370 nan 0.000 0.444 3 T N 1.020 115.510 114.554 -0.107 0.000 2.841 3 T HA 0.453 4.804 4.350 0.002 0.000 0.283 3 T C -0.191 174.399 174.700 -0.184 0.000 1.000 3 T CA -0.692 61.328 62.100 -0.134 0.000 0.977 3 T CB 1.475 70.250 68.868 -0.156 0.000 0.979 3 T HN 0.103 nan 8.240 nan 0.000 0.446 4 T N 3.982 118.440 114.554 -0.160 0.000 2.794 4 T HA 0.683 5.034 4.350 0.002 0.000 0.280 4 T C 0.117 174.685 174.700 -0.220 0.000 0.987 4 T CA -0.622 61.363 62.100 -0.191 0.000 0.993 4 T CB 0.256 69.044 68.868 -0.133 0.000 0.939 4 T HN 0.619 nan 8.240 nan 0.000 0.449 5 I N 0.162 120.537 120.570 -0.326 0.000 2.740 5 I HA 0.753 4.924 4.170 0.002 0.000 0.303 5 I C 0.627 176.427 176.117 -0.528 0.000 1.044 5 I CA -0.968 60.105 61.300 -0.379 0.000 1.064 5 I CB 2.526 40.278 38.000 -0.413 0.000 1.249 5 I HN 0.648 nan 8.210 nan 0.000 0.433 6 T N -0.530 113.808 114.554 -0.360 0.000 3.041 6 T HA 0.318 4.669 4.350 0.002 0.000 0.276 6 T C 0.348 175.083 174.700 0.057 0.000 0.948 6 T CA -0.147 61.829 62.100 -0.207 0.000 0.885 6 T CB 0.094 68.923 68.868 -0.065 0.000 1.175 6 T HN 0.745 nan 8.240 nan 0.000 0.529 7 Q N 1.592 121.422 119.800 0.050 0.000 2.345 7 Q HA 0.483 4.825 4.340 0.002 0.000 0.268 7 Q C -1.014 175.177 176.000 0.318 0.000 1.054 7 Q CA -1.153 54.760 55.803 0.184 0.000 0.835 7 Q CB 1.283 30.069 28.738 0.080 0.000 1.339 7 Q HN 0.112 nan 8.270 nan 0.000 0.447 8 N N 3.637 122.506 118.700 0.282 0.000 2.359 8 N HA -0.051 4.690 4.740 0.002 0.000 0.261 8 N C -0.570 175.026 175.510 0.144 0.000 1.267 8 N CA 0.714 53.893 53.050 0.215 0.000 0.864 8 N CB 0.305 38.835 38.487 0.072 0.000 1.063 8 N HN 0.552 nan 8.380 nan 0.000 0.474 9 Q N -1.175 118.701 119.800 0.126 0.000 2.776 9 Q HA 0.525 4.866 4.340 0.002 0.000 0.289 9 Q C -1.457 174.449 176.000 -0.157 0.000 0.912 9 Q CA -1.054 54.753 55.803 0.006 0.000 0.789 9 Q CB 1.046 29.808 28.738 0.040 0.000 1.498 9 Q HN 0.501 nan 8.270 nan 0.000 0.408 10 T N -2.183 112.171 114.554 -0.332 0.000 2.901 10 T HA 0.964 5.316 4.350 0.002 0.000 0.293 10 T C 0.131 174.308 174.700 -0.872 0.000 1.084 10 T CA -0.046 61.610 62.100 -0.740 0.000 1.008 10 T CB 1.947 70.536 68.868 -0.466 0.000 1.170 10 T HN 1.326 nan 8.240 nan 0.000 0.509 11 G N -0.209 107.747 108.800 -1.407 0.000 2.335 11 G HA2 0.475 4.436 3.960 0.002 0.000 0.291 11 G HA3 0.475 4.436 3.960 0.002 0.000 0.291 11 G C -2.456 171.922 174.900 -0.870 0.000 1.261 11 G CA -0.941 43.650 45.100 -0.849 0.000 0.871 11 G HN 0.740 nan 8.290 nan 0.000 0.491 12 Y N 0.211 120.528 120.300 0.028 0.000 2.350 12 Y HA 0.628 5.179 4.550 0.003 0.000 0.338 12 Y C -0.609 175.434 175.900 0.238 0.000 0.961 12 Y CA -0.622 57.572 58.100 0.157 0.000 1.100 12 Y CB 2.629 41.158 38.460 0.116 0.000 1.179 12 Y HN 0.606 nan 8.280 nan 0.000 0.454 13 D N 2.520 123.126 120.400 0.342 0.000 2.696 13 D HA 0.316 4.958 4.640 0.002 0.000 0.251 13 D C -0.474 175.925 176.300 0.165 0.000 1.188 13 D CA -0.276 53.819 54.000 0.158 0.000 0.876 13 D CB 0.555 41.296 40.800 -0.099 0.000 1.334 13 D HN 0.548 nan 8.370 nan 0.000 0.540 14 N N 3.266 122.048 118.700 0.136 0.000 2.725 14 N HA -0.196 4.546 4.740 0.002 0.000 0.249 14 N C 0.868 176.513 175.510 0.226 0.000 1.103 14 N CA 1.425 54.564 53.050 0.149 0.000 0.707 14 N CB -1.016 37.545 38.487 0.124 0.000 1.043 14 N HN 0.991 nan 8.380 nan 0.000 0.553 15 G N -2.002 106.913 108.800 0.191 0.000 2.179 15 G HA2 -0.348 3.614 3.960 0.002 0.000 0.260 15 G HA3 -0.348 3.614 3.960 0.002 0.000 0.260 15 G C -0.321 174.593 174.900 0.023 0.000 0.977 15 G CA 0.614 45.781 45.100 0.112 0.000 0.641 15 G HN 0.461 nan 8.290 nan 0.000 0.533 16 Y N -0.768 119.604 120.300 0.120 0.000 2.429 16 Y HA 0.640 5.191 4.550 0.003 0.000 0.342 16 Y C 0.407 176.395 175.900 0.146 0.000 1.004 16 Y CA -1.574 56.557 58.100 0.051 0.000 1.075 16 Y CB 1.156 39.572 38.460 -0.072 0.000 1.214 16 Y HN 0.176 nan 8.280 nan 0.000 0.455 17 F N 4.986 124.973 119.950 0.061 0.000 2.553 17 F HA 0.270 4.798 4.527 0.002 0.000 0.356 17 F C -0.648 175.096 175.800 -0.094 0.000 1.142 17 F CA -0.398 57.485 58.000 -0.195 0.000 1.322 17 F CB 0.102 38.963 39.000 -0.231 0.000 1.126 17 F HN 0.417 nan 8.300 nan 0.000 0.599 18 Y N 2.046 121.625 120.300 -1.201 0.000 2.562 18 Y HA 0.649 5.201 4.550 0.002 0.000 0.345 18 Y C -1.312 173.850 175.900 -1.231 0.000 1.045 18 Y CA -1.282 56.250 58.100 -0.947 0.000 1.028 18 Y CB 1.288 39.439 38.460 -0.515 0.000 1.297 18 Y HN 0.585 nan 8.280 nan 0.000 0.463 19 S N 2.978 118.262 115.700 -0.694 0.000 2.541 19 S HA 0.754 5.225 4.470 0.002 0.000 0.280 19 S C -2.217 172.329 174.600 -0.090 0.000 1.112 19 S CA -0.539 57.352 58.200 -0.515 0.000 0.925 19 S CB 1.018 63.888 63.200 -0.550 0.000 1.067 19 S HN 0.735 nan 8.310 nan 0.000 0.479 20 F N 4.168 124.024 119.950 -0.157 0.000 2.562 20 F HA 0.721 5.250 4.527 0.003 0.000 0.319 20 F C -0.619 175.166 175.800 -0.026 0.000 1.154 20 F CA -0.426 57.538 58.000 -0.059 0.000 0.931 20 F CB 1.346 40.333 39.000 -0.021 0.000 1.198 20 F HN 0.697 nan 8.300 nan 0.000 0.444 21 R N 3.778 123.910 120.500 -0.613 0.000 2.584 21 R HA 0.630 4.972 4.340 0.002 0.000 0.276 21 R C -1.761 174.263 176.300 -0.460 0.000 1.046 21 R CA -0.496 55.352 56.100 -0.419 0.000 0.906 21 R CB 2.271 32.486 30.300 -0.142 0.000 1.215 21 R HN 0.772 nan 8.270 nan 0.000 0.449 22 T N 0.199 114.569 114.554 -0.307 0.000 2.868 22 T HA 0.168 4.520 4.350 0.002 0.000 0.306 22 T C -0.608 174.076 174.700 -0.028 0.000 1.224 22 T CA -0.619 61.401 62.100 -0.133 0.000 1.012 22 T CB 1.298 70.089 68.868 -0.128 0.000 1.221 22 T HN 0.723 nan 8.240 nan 0.000 0.499 23 D N 1.282 121.697 120.400 0.026 0.000 2.340 23 D HA 0.318 4.960 4.640 0.002 0.000 0.217 23 D C 0.427 176.764 176.300 0.062 0.000 1.081 23 D CA -0.167 53.861 54.000 0.046 0.000 0.842 23 D CB 0.186 41.022 40.800 0.059 0.000 0.934 23 D HN 0.509 nan 8.370 nan 0.000 0.511 24 A N 1.396 124.257 122.820 0.068 0.000 3.297 24 A HA 0.426 4.747 4.320 0.002 0.000 0.304 24 A C -2.695 174.936 177.584 0.079 0.000 0.963 24 A CA -1.135 50.949 52.037 0.078 0.000 0.935 24 A CB 0.466 19.525 19.000 0.098 0.000 1.093 24 A HN -0.007 nan 8.150 nan 0.000 0.480 25 P HA 0.256 nan 4.420 nan 0.000 0.266 25 P C 1.039 178.387 177.300 0.079 0.000 1.195 25 P CA 1.886 65.040 63.100 0.090 0.000 0.768 25 P CB 0.954 32.701 31.700 0.079 0.000 0.838 26 G N 2.189 111.041 108.800 0.086 0.000 2.175 26 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 26 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 26 G C 0.646 175.586 174.900 0.067 0.000 0.982 26 G CA 0.558 45.697 45.100 0.065 0.000 0.641 26 G HN 0.751 nan 8.290 nan 0.000 0.527 27 T N -3.047 111.558 114.554 0.085 0.000 3.010 27 T HA 0.598 4.950 4.350 0.002 0.000 0.257 27 T C 0.442 175.206 174.700 0.106 0.000 1.020 27 T CA 0.706 62.862 62.100 0.093 0.000 0.938 27 T CB 1.283 70.215 68.868 0.108 0.000 1.049 27 T HN 1.526 nan 8.240 nan 0.000 0.522 28 V N 1.673 121.644 119.914 0.094 0.000 2.932 28 V HA 0.777 4.899 4.120 0.002 0.000 0.307 28 V C -1.582 174.601 176.094 0.148 0.000 1.147 28 V CA -0.112 62.221 62.300 0.055 0.000 0.951 28 V CB 2.304 34.002 31.823 -0.208 0.000 1.031 28 V HN 0.702 nan 8.190 nan 0.000 0.426 29 S N 6.352 122.096 115.700 0.074 0.000 2.627 29 S HA 0.829 5.301 4.470 0.002 0.000 0.283 29 S C -0.908 173.647 174.600 -0.076 0.000 1.127 29 S CA -0.791 57.369 58.200 -0.067 0.000 0.863 29 S CB 2.091 65.237 63.200 -0.090 0.000 1.121 29 S HN 1.210 nan 8.310 nan 0.000 0.479 30 M N 1.842 121.255 119.600 -0.311 0.000 2.326 30 M HA 0.502 4.984 4.480 0.002 0.000 0.306 30 M C -1.658 174.492 176.300 -0.250 0.000 1.054 30 M CA -0.134 55.049 55.300 -0.196 0.000 0.922 30 M CB 2.163 34.619 32.600 -0.239 0.000 1.632 30 M HN 0.841 nan 8.290 nan 0.000 0.436 31 T N 5.713 120.153 114.554 -0.190 0.000 2.779 31 T HA 0.530 4.882 4.350 0.002 0.000 0.280 31 T C -0.548 173.869 174.700 -0.472 0.000 0.987 31 T CA -0.521 61.402 62.100 -0.295 0.000 0.966 31 T CB 0.826 69.561 68.868 -0.221 0.000 0.933 31 T HN 0.578 nan 8.240 nan 0.000 0.442 32 L N 5.280 126.248 121.223 -0.426 0.000 2.257 32 L HA 0.448 4.789 4.340 0.002 0.000 0.290 32 L C 0.486 177.179 176.870 -0.295 0.000 1.044 32 L CA -0.900 53.710 54.840 -0.383 0.000 0.810 32 L CB 0.406 42.220 42.059 -0.407 0.000 1.193 32 L HN 0.597 nan 8.230 nan 0.000 0.425 33 H N 1.006 120.052 119.070 -0.040 0.000 2.585 33 H HA 0.395 4.952 4.556 0.002 0.000 0.338 33 H C 0.035 175.345 175.328 -0.030 0.000 1.295 33 H CA -0.987 55.040 56.048 -0.035 0.000 1.356 33 H CB 1.099 30.841 29.762 -0.033 0.000 1.736 33 H HN 0.443 nan 8.280 nan 0.000 0.629 34 S N -0.407 115.373 115.700 0.133 0.000 2.566 34 S HA 0.242 4.714 4.470 0.002 0.000 0.280 34 S C 1.195 175.826 174.600 0.052 0.000 1.343 34 S CA 0.391 58.636 58.200 0.075 0.000 1.036 34 S CB 0.227 63.458 63.200 0.053 0.000 0.866 34 S HN 0.944 nan 8.310 nan 0.000 0.526 35 G N 2.121 110.969 108.800 0.079 0.000 2.614 35 G HA2 -0.252 3.710 3.960 0.002 0.000 0.303 35 G HA3 -0.252 3.710 3.960 0.002 0.000 0.303 35 G C 0.712 175.470 174.900 -0.237 0.000 1.270 35 G CA 0.034 45.176 45.100 0.070 0.000 0.988 35 G HN 1.427 nan 8.290 nan 0.000 0.551 36 G N 0.055 108.442 108.800 -0.689 0.000 3.379 36 G HA2 0.459 4.420 3.960 0.002 0.000 0.253 36 G HA3 0.459 4.420 3.960 0.002 0.000 0.253 36 G C 0.429 175.120 174.900 -0.350 0.000 1.262 36 G CA 1.592 46.017 45.100 -1.125 0.000 0.959 36 G HN 1.231 nan 8.290 nan 0.000 0.524 37 S N -0.188 115.437 115.700 -0.126 0.000 2.537 37 S HA 0.814 5.286 4.470 0.002 0.000 0.301 37 S C -0.808 173.882 174.600 0.150 0.000 1.092 37 S CA -0.808 57.406 58.200 0.023 0.000 1.048 37 S CB 1.011 64.242 63.200 0.051 0.000 1.053 37 S HN 0.517 nan 8.310 nan 0.000 0.501 38 Y N -0.213 120.131 120.300 0.072 0.000 2.670 38 Y HA 0.798 5.349 4.550 0.002 0.000 0.334 38 Y C -0.825 175.103 175.900 0.047 0.000 1.185 38 Y CA -1.038 56.997 58.100 -0.109 0.000 1.053 38 Y CB 0.701 39.082 38.460 -0.132 0.000 1.298 38 Y HN 0.453 nan 8.280 nan 0.000 0.459 39 S N 0.493 116.195 115.700 0.004 0.000 2.599 39 S HA 0.816 5.287 4.470 0.002 0.000 0.294 39 S C -0.844 173.910 174.600 0.258 0.000 1.094 39 S CA -0.445 57.838 58.200 0.138 0.000 0.931 39 S CB 1.903 65.234 63.200 0.218 0.000 1.093 39 S HN 0.965 nan 8.310 nan 0.000 0.488 40 T N -1.453 113.286 114.554 0.309 0.000 2.906 40 T HA 0.817 5.169 4.350 0.002 0.000 0.295 40 T C -0.773 174.113 174.700 0.310 0.000 1.075 40 T CA -0.778 61.521 62.100 0.332 0.000 1.005 40 T CB 1.758 70.901 68.868 0.458 0.000 1.136 40 T HN 0.440 nan 8.240 nan 0.000 0.498 41 S N 1.134 116.987 115.700 0.255 0.000 2.548 41 S HA 0.764 5.236 4.470 0.002 0.000 0.276 41 S C -1.982 172.768 174.600 0.249 0.000 1.129 41 S CA -0.954 57.348 58.200 0.170 0.000 0.931 41 S CB 0.702 63.931 63.200 0.047 0.000 1.068 41 S HN 0.963 nan 8.310 nan 0.000 0.480 42 W N 3.081 124.335 121.300 -0.077 0.000 3.127 42 W HA 0.852 5.513 4.660 0.001 0.000 0.330 42 W C -1.137 175.373 176.519 -0.015 0.000 1.187 42 W CA -0.983 56.306 57.345 -0.092 0.000 1.198 42 W CB 1.000 30.354 29.460 -0.178 0.000 1.408 42 W HN 0.673 nan 8.180 nan 0.000 0.529 43 R N 3.376 123.973 120.500 0.161 0.000 2.518 43 R HA 0.317 4.658 4.340 0.002 0.000 0.296 43 R C -0.407 175.958 176.300 0.108 0.000 1.080 43 R CA -0.572 55.557 56.100 0.048 0.000 0.922 43 R CB 0.251 30.556 30.300 0.009 0.000 1.184 43 R HN 0.627 nan 8.270 nan 0.000 0.445 44 N N 1.209 119.975 118.700 0.110 0.000 2.714 44 N HA -0.206 4.535 4.740 0.002 0.000 0.253 44 N C -0.643 174.943 175.510 0.126 0.000 1.024 44 N CA 1.585 54.693 53.050 0.097 0.000 0.726 44 N CB -0.962 37.556 38.487 0.051 0.000 0.908 44 N HN 0.707 nan 8.380 nan 0.000 0.542 45 T N -1.875 112.805 114.554 0.211 0.000 2.852 45 T HA 0.658 5.010 4.350 0.002 0.000 0.281 45 T C 1.294 176.070 174.700 0.127 0.000 0.993 45 T CA 0.189 62.412 62.100 0.205 0.000 0.933 45 T CB 1.355 70.418 68.868 0.326 0.000 1.187 45 T HN 0.332 nan 8.240 nan 0.000 0.559 46 G N 0.069 108.954 108.800 0.142 0.000 3.387 46 G HA2 0.488 4.449 3.960 0.002 0.000 0.195 46 G HA3 0.488 4.449 3.960 0.002 0.000 0.195 46 G C -0.681 174.359 174.900 0.232 0.000 1.853 46 G CA -0.452 44.733 45.100 0.142 0.000 0.879 46 G HN 0.635 nan 8.290 nan 0.000 0.651 47 L N 0.882 122.245 121.223 0.233 0.000 2.317 47 L HA 0.659 5.001 4.340 0.002 0.000 0.281 47 L C -0.855 176.079 176.870 0.108 0.000 1.024 47 L CA -0.775 54.164 54.840 0.165 0.000 0.810 47 L CB 1.739 43.857 42.059 0.098 0.000 1.240 47 L HN 0.577 nan 8.230 nan 0.000 0.427 48 F N 2.534 122.409 119.950 -0.125 0.000 2.662 48 F HA 0.805 5.334 4.527 0.002 0.000 0.312 48 F C -1.848 173.805 175.800 -0.245 0.000 1.113 48 F CA -1.148 56.708 58.000 -0.240 0.000 0.951 48 F CB 1.565 40.382 39.000 -0.306 0.000 1.344 48 F HN 0.275 nan 8.300 nan 0.000 0.462 49 L N 2.323 123.459 121.223 -0.146 0.000 2.505 49 L HA 0.914 5.256 4.340 0.002 0.000 0.266 49 L C -1.624 175.215 176.870 -0.051 0.000 0.954 49 L CA -0.565 54.157 54.840 -0.195 0.000 0.852 49 L CB 1.841 43.722 42.059 -0.297 0.000 1.282 49 L HN 1.219 nan 8.230 nan 0.000 0.403 50 A N 3.150 125.995 122.820 0.041 0.000 2.449 50 A HA 0.998 5.320 4.320 0.002 0.000 0.302 50 A C -0.599 176.868 177.584 -0.194 0.000 1.048 50 A CA 0.126 52.168 52.037 0.009 0.000 0.708 50 A CB 1.879 21.001 19.000 0.204 0.000 1.274 50 A HN 0.987 nan 8.150 nan 0.000 0.410 51 G N 0.524 109.093 108.800 -0.384 0.000 2.506 51 G HA2 0.558 4.520 3.960 0.002 0.000 0.292 51 G HA3 0.558 4.520 3.960 0.002 0.000 0.292 51 G C -1.722 172.924 174.900 -0.423 0.000 1.425 51 G CA -0.728 44.037 45.100 -0.558 0.000 0.788 51 G HN 0.669 nan 8.290 nan 0.000 0.490 52 K N -0.762 119.521 120.400 -0.196 0.000 2.328 52 K HA 0.799 5.120 4.320 0.002 0.000 0.246 52 K C 0.217 176.817 176.600 0.000 0.000 0.955 52 K CA -0.069 56.187 56.287 -0.051 0.000 0.817 52 K CB 2.341 34.842 32.500 0.000 0.000 1.208 52 K HN 1.116 nan 8.250 nan 0.000 0.432 53 G N 0.991 109.756 108.800 -0.057 0.000 2.600 53 G HA2 0.136 4.097 3.960 0.002 0.000 0.072 53 G HA3 0.136 4.097 3.960 0.002 0.000 0.072 53 G C -1.789 172.771 174.900 -0.566 0.000 1.051 53 G CA -0.643 44.187 45.100 -0.450 0.000 1.230 53 G HN 0.466 nan 8.290 nan 0.000 0.547 54 W N 1.307 122.823 121.300 0.361 0.000 2.915 54 W HA 0.476 5.137 4.660 0.002 0.000 0.337 54 W C 1.133 177.611 176.519 -0.068 0.000 1.102 54 W CA 0.100 57.566 57.345 0.202 0.000 1.224 54 W CB 1.916 31.457 29.460 0.135 0.000 1.416 54 W HN 0.702 nan 8.180 nan 0.000 0.503 55 S N 0.238 115.885 115.700 -0.089 0.000 2.453 55 S HA -0.026 4.446 4.470 0.002 0.000 0.231 55 S C 0.592 175.115 174.600 -0.128 0.000 1.005 55 S CA 0.843 58.718 58.200 -0.542 0.000 0.949 55 S CB -0.147 62.799 63.200 -0.423 0.000 0.774 55 S HN 0.328 nan 8.310 nan 0.000 0.510 56 T N 2.016 116.620 114.554 0.083 0.000 2.833 56 T HA 0.649 5.001 4.350 0.002 0.000 0.297 56 T C 0.336 175.119 174.700 0.139 0.000 1.015 56 T CA -0.488 61.676 62.100 0.106 0.000 0.963 56 T CB 1.359 70.275 68.868 0.080 0.000 0.955 56 T HN 0.383 nan 8.240 nan 0.000 0.449 57 G N 1.427 110.317 108.800 0.150 0.000 2.599 57 G HA2 0.675 4.636 3.960 0.002 0.000 0.264 57 G HA3 0.675 4.636 3.960 0.002 0.000 0.264 57 G C 0.189 174.951 174.900 -0.230 0.000 1.200 57 G CA 0.030 45.160 45.100 0.049 0.000 0.896 57 G HN 0.987 nan 8.290 nan 0.000 0.536 58 G N -1.143 107.459 108.800 -0.330 0.000 2.500 58 G HA2 0.327 4.288 3.960 0.002 0.000 0.299 58 G HA3 0.327 4.288 3.960 0.002 0.000 0.299 58 G C 0.286 175.042 174.900 -0.240 0.000 1.242 58 G CA -0.728 44.174 45.100 -0.331 0.000 0.859 58 G HN 0.477 nan 8.290 nan 0.000 0.481 59 R N 0.305 120.683 120.500 -0.204 0.000 2.313 59 R HA 0.090 4.431 4.340 0.002 0.000 0.199 59 R C 0.945 177.048 176.300 -0.328 0.000 0.958 59 R CA -0.041 55.873 56.100 -0.311 0.000 1.047 59 R CB -0.133 30.067 30.300 -0.166 0.000 0.955 59 R HN 0.540 nan 8.270 nan 0.000 0.481 60 R N 1.170 121.481 120.500 -0.314 0.000 2.538 60 R HA -0.029 4.313 4.340 0.002 0.000 0.273 60 R C -0.602 175.540 176.300 -0.262 0.000 0.967 60 R CA 0.399 56.318 56.100 -0.303 0.000 1.101 60 R CB -0.233 29.799 30.300 -0.448 0.000 0.908 60 R HN -0.251 nan 8.270 nan 0.000 0.411 61 T N 3.118 117.564 114.554 -0.179 0.000 2.870 61 T HA 0.336 4.687 4.350 0.002 0.000 0.300 61 T C 0.300 174.963 174.700 -0.063 0.000 0.989 61 T CA -0.439 61.597 62.100 -0.107 0.000 1.139 61 T CB 0.943 69.768 68.868 -0.071 0.000 0.920 61 T HN 0.542 nan 8.240 nan 0.000 0.537 62 V N 0.994 120.916 119.914 0.014 0.000 3.001 62 V HA 0.912 5.033 4.120 0.002 0.000 0.314 62 V C -0.376 175.827 176.094 0.182 0.000 1.099 62 V CA -0.817 61.559 62.300 0.127 0.000 0.989 62 V CB 2.354 34.301 31.823 0.207 0.000 1.040 62 V HN 0.774 nan 8.190 nan 0.000 0.434 63 T N 3.122 117.809 114.554 0.221 0.000 2.876 63 T HA 0.779 5.131 4.350 0.002 0.000 0.289 63 T C -1.173 173.668 174.700 0.235 0.000 1.014 63 T CA -0.246 61.960 62.100 0.176 0.000 0.986 63 T CB 1.388 70.307 68.868 0.084 0.000 1.021 63 T HN 1.136 nan 8.240 nan 0.000 0.458 64 Y N 0.681 121.044 120.300 0.105 0.000 2.609 64 Y HA 0.765 5.316 4.550 0.003 0.000 0.342 64 Y C -0.925 175.011 175.900 0.061 0.000 1.058 64 Y CA -1.165 56.989 58.100 0.090 0.000 1.055 64 Y CB 1.711 40.235 38.460 0.107 0.000 1.292 64 Y HN 0.628 nan 8.280 nan 0.000 0.476 65 N N 1.145 119.858 118.700 0.022 0.000 2.287 65 N HA 0.730 5.472 4.740 0.002 0.000 0.289 65 N C -2.105 173.477 175.510 0.120 0.000 1.066 65 N CA -0.581 52.448 53.050 -0.035 0.000 0.841 65 N CB 2.190 40.650 38.487 -0.045 0.000 1.599 65 N HN 1.133 nan 8.380 nan 0.000 0.476 66 A N 1.456 124.360 122.820 0.140 0.000 2.515 66 A HA 0.552 4.873 4.320 0.002 0.000 0.298 66 A C -1.225 176.442 177.584 0.138 0.000 1.059 66 A CA -0.576 51.554 52.037 0.156 0.000 0.698 66 A CB 1.836 20.970 19.000 0.223 0.000 1.289 66 A HN 0.423 nan 8.150 nan 0.000 0.404 67 S N 0.853 116.631 115.700 0.132 0.000 2.429 67 S HA 0.651 5.122 4.470 0.002 0.000 0.302 67 S C -1.405 173.351 174.600 0.261 0.000 1.115 67 S CA -0.279 58.007 58.200 0.144 0.000 1.095 67 S CB 0.009 63.254 63.200 0.075 0.000 0.987 67 S HN 0.981 nan 8.310 nan 0.000 0.474 68 F N 5.249 125.247 119.950 0.080 0.000 2.434 68 F HA 0.546 5.075 4.527 0.003 0.000 0.355 68 F C -0.675 175.184 175.800 0.099 0.000 1.115 68 F CA -0.882 57.194 58.000 0.126 0.000 1.010 68 F CB 0.855 39.938 39.000 0.138 0.000 1.234 68 F HN 0.621 nan 8.300 nan 0.000 0.439 69 N N 6.886 125.447 118.700 -0.232 0.000 2.723 69 N HA 0.259 5.000 4.740 0.002 0.000 0.290 69 N C -2.852 172.450 175.510 -0.347 0.000 1.882 69 N CA -1.217 51.677 53.050 -0.261 0.000 0.851 69 N CB 0.885 39.281 38.487 -0.152 0.000 1.234 69 N HN 0.270 nan 8.380 nan 0.000 0.491 70 P HA 0.147 nan 4.420 nan 0.000 0.275 70 P C -0.654 176.561 177.300 -0.142 0.000 1.227 70 P CA -0.241 62.754 63.100 -0.174 0.000 0.781 70 P CB 1.230 32.894 31.700 -0.060 0.000 0.906 71 S N 1.543 117.181 115.700 -0.103 0.000 2.790 71 S HA 0.636 5.107 4.470 0.002 0.000 0.202 71 S C 0.563 175.191 174.600 0.047 0.000 1.383 71 S CA 0.017 58.185 58.200 -0.054 0.000 1.026 71 S CB -0.031 63.120 63.200 -0.082 0.000 1.253 71 S HN 0.969 nan 8.310 nan 0.000 0.489 72 G N 2.599 111.450 108.800 0.085 0.000 2.236 72 G HA2 -0.090 3.871 3.960 0.002 0.000 0.231 72 G HA3 -0.090 3.871 3.960 0.002 0.000 0.231 72 G C -1.289 173.745 174.900 0.223 0.000 1.334 72 G CA -1.059 44.128 45.100 0.144 0.000 1.137 72 G HN 0.418 nan 8.290 nan 0.000 0.482 73 N N 1.690 120.568 118.700 0.296 0.000 2.401 73 N HA 0.665 5.407 4.740 0.002 0.000 0.255 73 N C 0.007 175.710 175.510 0.323 0.000 1.110 73 N CA 0.902 54.169 53.050 0.361 0.000 0.949 73 N CB 0.653 39.394 38.487 0.423 0.000 1.110 73 N HN 1.454 nan 8.380 nan 0.000 0.490 74 A N 3.522 126.552 122.820 0.350 0.000 2.610 74 A HA 0.775 5.097 4.320 0.002 0.000 0.291 74 A C -0.946 176.942 177.584 0.506 0.000 1.086 74 A CA -0.786 51.463 52.037 0.352 0.000 0.677 74 A CB 1.455 20.735 19.000 0.467 0.000 1.278 74 A HN 0.636 nan 8.150 nan 0.000 0.414 75 R N -0.528 120.229 120.500 0.428 0.000 2.771 75 R HA 0.627 4.968 4.340 0.002 0.000 0.274 75 R C -1.927 174.392 176.300 0.032 0.000 0.987 75 R CA -0.858 55.447 56.100 0.341 0.000 0.908 75 R CB 2.245 32.710 30.300 0.274 0.000 1.213 75 R HN 0.556 nan 8.270 nan 0.000 0.468 76 L N 1.682 122.723 121.223 -0.304 0.000 2.294 76 L HA 0.526 4.868 4.340 0.002 0.000 0.283 76 L C -0.990 175.799 176.870 -0.134 0.000 1.015 76 L CA 0.214 54.790 54.840 -0.441 0.000 0.831 76 L CB 1.631 43.131 42.059 -0.931 0.000 1.217 76 L HN 0.818 nan 8.230 nan 0.000 0.420 77 T N 2.970 117.498 114.554 -0.044 0.000 2.993 77 T HA 0.369 4.721 4.350 0.002 0.000 0.312 77 T C -1.007 173.731 174.700 0.063 0.000 1.115 77 T CA -0.757 61.385 62.100 0.071 0.000 1.027 77 T CB 1.284 70.267 68.868 0.191 0.000 1.116 77 T HN 0.509 nan 8.240 nan 0.000 0.464 78 L N 4.367 125.638 121.223 0.079 0.000 2.342 78 L HA 0.478 4.820 4.340 0.002 0.000 0.285 78 L C -1.358 175.620 176.870 0.180 0.000 1.095 78 L CA -0.372 54.553 54.840 0.142 0.000 0.843 78 L CB -0.376 41.752 42.059 0.116 0.000 1.201 78 L HN 0.931 nan 8.230 nan 0.000 0.445 79 Y N 4.669 124.932 120.300 -0.061 0.000 2.429 79 Y HA 0.746 5.297 4.550 0.003 0.000 0.342 79 Y C 0.007 175.596 175.900 -0.519 0.000 1.004 79 Y CA -0.133 57.732 58.100 -0.392 0.000 1.075 79 Y CB 1.975 40.226 38.460 -0.348 0.000 1.214 79 Y HN 0.676 nan 8.280 nan 0.000 0.455 80 G N 2.612 110.262 108.800 -1.916 0.000 2.548 80 G HA2 0.430 4.392 3.960 0.002 0.000 0.301 80 G HA3 0.430 4.392 3.960 0.002 0.000 0.301 80 G C -2.518 171.273 174.900 -1.847 0.000 1.349 80 G CA -0.942 43.216 45.100 -1.570 0.000 0.792 80 G HN 0.613 nan 8.290 nan 0.000 0.481 81 W N -0.311 120.448 121.300 -0.902 0.000 3.033 81 W HA 0.665 5.326 4.660 0.002 0.000 0.336 81 W C 0.199 176.504 176.519 -0.356 0.000 1.173 81 W CA -0.339 56.610 57.345 -0.661 0.000 1.185 81 W CB 2.605 31.613 29.460 -0.754 0.000 1.425 81 W HN 0.757 nan 8.180 nan 0.000 0.536 82 T N -0.787 113.723 114.554 -0.073 0.000 2.916 82 T HA 0.778 5.130 4.350 0.002 0.000 0.292 82 T C -0.660 173.958 174.700 -0.138 0.000 1.064 82 T CA -1.130 60.860 62.100 -0.183 0.000 1.011 82 T CB 2.082 70.730 68.868 -0.367 0.000 1.152 82 T HN 0.452 nan 8.240 nan 0.000 0.510 83 R N 0.722 121.128 120.500 -0.156 0.000 2.778 83 R HA 0.543 4.884 4.340 0.002 0.000 0.277 83 R C -0.464 175.764 176.300 -0.121 0.000 0.977 83 R CA -0.917 55.100 56.100 -0.138 0.000 0.950 83 R CB 0.940 31.161 30.300 -0.132 0.000 1.165 83 R HN 0.910 nan 8.270 nan 0.000 0.474 84 N N 1.105 119.748 118.700 -0.096 0.000 2.727 84 N HA -0.103 4.638 4.740 0.002 0.000 0.251 84 N C -2.601 172.865 175.510 -0.073 0.000 1.040 84 N CA 0.228 53.236 53.050 -0.070 0.000 0.712 84 N CB -0.490 37.960 38.487 -0.061 0.000 0.912 84 N HN 0.404 nan 8.380 nan 0.000 0.545 85 P HA 0.260 nan 4.420 nan 0.000 0.285 85 P C -0.264 176.965 177.300 -0.119 0.000 1.269 85 P CA -0.875 62.180 63.100 -0.076 0.000 0.844 85 P CB 0.989 32.655 31.700 -0.056 0.000 1.094 86 L N 2.722 123.883 121.223 -0.104 0.000 2.433 86 L HA 0.219 4.561 4.340 0.002 0.000 0.275 86 L C -0.751 176.024 176.870 -0.158 0.000 1.128 86 L CA 0.380 55.142 54.840 -0.129 0.000 0.875 86 L CB -0.326 41.649 42.059 -0.141 0.000 1.171 86 L HN 0.081 nan 8.230 nan 0.000 0.463 87 V N 3.869 123.650 119.914 -0.222 0.000 2.888 87 V HA 0.600 4.721 4.120 0.002 0.000 0.309 87 V C -0.397 175.362 176.094 -0.557 0.000 1.114 87 V CA -0.458 61.574 62.300 -0.447 0.000 0.940 87 V CB 2.281 33.667 31.823 -0.728 0.000 1.021 87 V HN 0.847 nan 8.190 nan 0.000 0.426 88 S N 3.230 118.441 115.700 -0.816 0.000 2.593 88 S HA 0.919 5.391 4.470 0.002 0.000 0.297 88 S C -1.032 172.991 174.600 -0.962 0.000 1.112 88 S CA -0.613 56.786 58.200 -1.335 0.000 1.043 88 S CB 1.812 63.933 63.200 -1.798 0.000 1.054 88 S HN 1.103 nan 8.310 nan 0.000 0.516 89 Y N -1.331 118.367 120.300 -1.002 0.000 2.553 89 Y HA 0.802 5.353 4.550 0.003 0.000 0.347 89 Y C -1.372 174.162 175.900 -0.610 0.000 1.019 89 Y CA -1.271 56.418 58.100 -0.686 0.000 1.032 89 Y CB 0.990 39.252 38.460 -0.329 0.000 1.284 89 Y HN 0.804 nan 8.280 nan 0.000 0.466 90 H N 2.609 121.538 119.070 -0.236 0.000 2.924 90 H HA 0.532 5.089 4.556 0.003 0.000 0.333 90 H C -1.365 174.109 175.328 0.243 0.000 0.979 90 H CA -0.766 55.230 56.048 -0.087 0.000 1.326 90 H CB 1.695 31.201 29.762 -0.427 0.000 1.600 90 H HN 0.760 nan 8.280 nan 0.000 0.520 91 I N 3.892 124.686 120.570 0.373 0.000 2.307 91 I HA 0.194 4.365 4.170 0.002 0.000 0.287 91 I C -0.388 175.903 176.117 0.290 0.000 1.054 91 I CA -0.694 60.756 61.300 0.250 0.000 1.218 91 I CB 0.792 38.719 38.000 -0.121 0.000 1.398 91 I HN 0.275 nan 8.210 nan 0.000 0.475 92 V N 6.998 127.175 119.914 0.438 0.000 2.385 92 V HA 0.177 4.298 4.120 0.002 0.000 0.269 92 V C 0.992 177.362 176.094 0.459 0.000 1.043 92 V CA -0.278 62.281 62.300 0.433 0.000 0.906 92 V CB 1.089 33.212 31.823 0.500 0.000 0.995 92 V HN 0.670 nan 8.190 nan 0.000 0.467 93 E N 1.998 122.377 120.200 0.298 0.000 2.166 93 E HA 0.131 4.483 4.350 0.002 0.000 0.192 93 E C 0.761 177.475 176.600 0.190 0.000 0.967 93 E CA 0.464 57.017 56.400 0.254 0.000 0.840 93 E CB 0.840 30.602 29.700 0.104 0.000 0.795 93 E HN 0.591 nan 8.360 nan 0.000 0.470 94 S N -0.959 114.812 115.700 0.118 0.000 2.638 94 S HA 0.586 5.058 4.470 0.002 0.000 0.274 94 S C -2.003 172.765 174.600 0.279 0.000 1.157 94 S CA -0.856 57.322 58.200 -0.037 0.000 0.826 94 S CB 0.884 64.028 63.200 -0.093 0.000 1.139 94 S HN 0.216 nan 8.310 nan 0.000 0.474 95 W N 0.174 121.688 121.300 0.356 0.000 3.005 95 W HA 0.787 5.449 4.660 0.002 0.000 0.343 95 W C 0.018 176.763 176.519 0.376 0.000 1.243 95 W CA -0.505 57.073 57.345 0.388 0.000 1.186 95 W CB 0.102 29.700 29.460 0.231 0.000 1.453 95 W HN 0.816 nan 8.180 nan 0.000 0.575 96 G N 0.294 109.391 108.800 0.494 0.000 3.286 96 G HA2 0.294 4.255 3.960 0.002 0.000 0.173 96 G HA3 0.294 4.255 3.960 0.002 0.000 0.173 96 G C 0.528 175.579 174.900 0.250 0.000 1.704 96 G CA 0.419 45.669 45.100 0.251 0.000 1.041 96 G HN 0.595 nan 8.290 nan 0.000 0.561 97 T N -0.163 114.455 114.554 0.107 0.000 2.788 97 T HA -0.012 4.340 4.350 0.002 0.000 0.268 97 T C -0.007 174.511 174.700 -0.304 0.000 1.044 97 T CA 1.308 63.306 62.100 -0.169 0.000 1.139 97 T CB -0.277 68.376 68.868 -0.358 0.000 0.867 97 T HN 0.220 nan 8.240 nan 0.000 0.454 98 Y N 0.651 121.088 120.300 0.228 0.000 2.341 98 Y HA 0.507 5.058 4.550 0.002 0.000 0.338 98 Y C 0.289 176.176 175.900 -0.021 0.000 0.965 98 Y CA -1.572 56.583 58.100 0.093 0.000 1.108 98 Y CB 1.020 39.501 38.460 0.034 0.000 1.180 98 Y HN -0.150 nan 8.280 nan 0.000 0.458 99 R N 5.691 126.075 120.500 -0.194 0.000 2.234 99 R HA 0.378 4.719 4.340 0.002 0.000 0.324 99 R C -2.618 173.379 176.300 -0.506 0.000 1.054 99 R CA -1.725 53.901 56.100 -0.791 0.000 0.912 99 R CB 0.580 30.269 30.300 -1.018 0.000 1.030 99 R HN 0.384 nan 8.270 nan 0.000 0.455 100 P HA 0.065 nan 4.420 nan 0.000 0.271 100 P C -0.859 175.972 177.300 -0.782 0.000 1.218 100 P CA -0.033 62.714 63.100 -0.589 0.000 0.780 100 P CB 1.389 32.724 31.700 -0.608 0.000 0.901 101 T N -1.150 112.824 114.554 -0.967 0.000 2.754 101 T HA 0.825 5.177 4.350 0.002 0.000 0.296 101 T C -0.182 173.831 174.700 -1.145 0.000 1.205 101 T CA -0.288 61.008 62.100 -1.340 0.000 1.009 101 T CB 1.748 70.125 68.868 -0.817 0.000 1.368 101 T HN 0.623 nan 8.240 nan 0.000 0.509 102 G N -0.199 108.030 108.800 -0.953 0.000 2.510 102 G HA2 0.498 4.459 3.960 0.002 0.000 0.277 102 G HA3 0.498 4.459 3.960 0.002 0.000 0.277 102 G C -1.073 173.843 174.900 0.027 0.000 1.223 102 G CA -0.435 44.451 45.100 -0.357 0.000 0.887 102 G HN 0.889 nan 8.290 nan 0.000 0.485 103 T N 1.216 115.861 114.554 0.151 0.000 2.752 103 T HA 0.305 4.656 4.350 0.002 0.000 0.295 103 T C -0.503 174.390 174.700 0.322 0.000 0.923 103 T CA 0.281 62.511 62.100 0.216 0.000 1.112 103 T CB 0.361 69.329 68.868 0.167 0.000 0.884 103 T HN 0.419 nan 8.240 nan 0.000 0.525 104 Y N 3.547 123.976 120.300 0.216 0.000 2.496 104 Y HA 0.184 4.735 4.550 0.002 0.000 0.334 104 Y C 1.037 176.943 175.900 0.010 0.000 1.080 104 Y CA 0.047 58.203 58.100 0.092 0.000 1.355 104 Y CB 0.388 38.897 38.460 0.082 0.000 1.193 104 Y HN 0.541 nan 8.280 nan 0.000 0.523 105 K N 4.959 124.973 120.400 -0.644 0.000 2.469 105 K HA 0.384 4.705 4.320 0.002 0.000 0.204 105 K C 0.185 176.432 176.600 -0.589 0.000 1.047 105 K CA 0.380 56.398 56.287 -0.449 0.000 1.072 105 K CB 0.618 32.983 32.500 -0.225 0.000 0.863 105 K HN 1.009 nan 8.250 nan 0.000 0.530 106 G N 1.159 109.265 108.800 -1.157 0.000 2.318 106 G HA2 -0.163 3.799 3.960 0.002 0.000 0.367 106 G HA3 -0.163 3.799 3.960 0.002 0.000 0.367 106 G C -0.757 173.896 174.900 -0.411 0.000 1.260 106 G CA -0.510 44.207 45.100 -0.639 0.000 1.055 106 G HN 0.078 nan 8.290 nan 0.000 0.484 107 T N -3.156 111.338 114.554 -0.100 0.000 2.906 107 T HA 0.833 5.184 4.350 0.002 0.000 0.295 107 T C -1.001 173.714 174.700 0.026 0.000 1.075 107 T CA -0.139 61.977 62.100 0.027 0.000 1.005 107 T CB 2.022 70.952 68.868 0.105 0.000 1.136 107 T HN 2.114 nan 8.240 nan 0.000 0.498 108 V N 0.936 120.893 119.914 0.072 0.000 2.709 108 V HA 0.692 4.813 4.120 0.002 0.000 0.308 108 V C -0.941 175.199 176.094 0.076 0.000 1.062 108 V CA -0.323 61.975 62.300 -0.003 0.000 0.901 108 V CB 2.314 34.042 31.823 -0.159 0.000 1.003 108 V HN 1.207 nan 8.190 nan 0.000 0.425 109 T N 4.749 119.320 114.554 0.028 0.000 2.756 109 T HA 0.647 4.999 4.350 0.002 0.000 0.290 109 T C -0.463 174.247 174.700 0.017 0.000 0.985 109 T CA -0.172 61.971 62.100 0.072 0.000 0.955 109 T CB 1.056 69.956 68.868 0.053 0.000 0.930 109 T HN 0.922 nan 8.240 nan 0.000 0.451 110 T N 2.275 116.876 114.554 0.077 0.000 2.942 110 T HA 0.334 4.686 4.350 0.002 0.000 0.327 110 T C -1.255 173.525 174.700 0.134 0.000 1.360 110 T CA -0.573 61.532 62.100 0.009 0.000 1.055 110 T CB 0.893 69.635 68.868 -0.209 0.000 1.261 110 T HN 0.680 nan 8.240 nan 0.000 0.485 111 D N 2.362 122.813 120.400 0.085 0.000 2.751 111 D HA -0.204 4.437 4.640 0.002 0.000 0.233 111 D C 0.999 177.380 176.300 0.135 0.000 1.149 111 D CA 1.863 55.934 54.000 0.119 0.000 0.682 111 D CB -1.472 39.430 40.800 0.170 0.000 1.068 111 D HN 1.622 nan 8.370 nan 0.000 0.429 112 G N -1.317 107.543 108.800 0.100 0.000 2.179 112 G HA2 -0.129 3.832 3.960 0.002 0.000 0.260 112 G HA3 -0.129 3.832 3.960 0.002 0.000 0.260 112 G C 0.501 175.452 174.900 0.086 0.000 0.977 112 G CA 0.579 45.728 45.100 0.080 0.000 0.641 112 G HN 1.042 nan 8.290 nan 0.000 0.533 113 G N -1.624 107.252 108.800 0.127 0.000 2.642 113 G HA2 0.709 4.670 3.960 0.002 0.000 0.293 113 G HA3 0.709 4.670 3.960 0.002 0.000 0.293 113 G C -0.766 174.204 174.900 0.116 0.000 1.341 113 G CA 0.317 45.460 45.100 0.071 0.000 0.916 113 G HN 0.592 nan 8.290 nan 0.000 0.474 114 T N 0.672 115.250 114.554 0.040 0.000 2.824 114 T HA 0.545 4.896 4.350 0.002 0.000 0.280 114 T C -1.276 173.454 174.700 0.050 0.000 0.995 114 T CA 0.072 62.241 62.100 0.114 0.000 1.009 114 T CB 0.820 69.742 68.868 0.091 0.000 0.955 114 T HN 0.324 nan 8.240 nan 0.000 0.452 115 Y N 1.065 121.456 120.300 0.151 0.000 2.393 115 Y HA 0.339 4.891 4.550 0.002 0.000 0.341 115 Y C 0.460 176.447 175.900 0.145 0.000 0.988 115 Y CA -1.279 56.944 58.100 0.205 0.000 1.078 115 Y CB 1.300 39.945 38.460 0.309 0.000 1.203 115 Y HN 0.531 nan 8.280 nan 0.000 0.453 116 D N 3.555 124.107 120.400 0.253 0.000 2.302 116 D HA 0.301 4.942 4.640 0.002 0.000 0.248 116 D C -0.348 175.889 176.300 -0.106 0.000 1.094 116 D CA 0.217 54.241 54.000 0.040 0.000 0.897 116 D CB 1.602 42.394 40.800 -0.015 0.000 1.200 116 D HN 0.400 nan 8.370 nan 0.000 0.429 117 I N 2.186 122.561 120.570 -0.325 0.000 2.377 117 I HA 0.265 4.436 4.170 0.002 0.000 0.293 117 I C -0.715 175.114 176.117 -0.479 0.000 0.987 117 I CA -0.668 60.510 61.300 -0.203 0.000 1.185 117 I CB 0.707 38.675 38.000 -0.053 0.000 1.341 117 I HN 0.196 nan 8.210 nan 0.000 0.455 118 Y N 3.427 123.780 120.300 0.088 0.000 2.553 118 Y HA 0.487 5.038 4.550 0.003 0.000 0.347 118 Y C -0.261 175.707 175.900 0.113 0.000 1.019 118 Y CA -0.949 57.186 58.100 0.058 0.000 1.032 118 Y CB 1.702 40.152 38.460 -0.017 0.000 1.284 118 Y HN 0.446 nan 8.280 nan 0.000 0.466 119 E N 1.225 121.576 120.200 0.253 0.000 2.212 119 E HA 0.659 5.011 4.350 0.002 0.000 0.268 119 E C -1.225 175.504 176.600 0.215 0.000 0.902 119 E CA -0.622 55.910 56.400 0.221 0.000 0.779 119 E CB 1.701 31.450 29.700 0.082 0.000 1.172 119 E HN 0.787 nan 8.360 nan 0.000 0.409 120 T N -0.145 114.535 114.554 0.210 0.000 2.865 120 T HA 0.593 4.945 4.350 0.002 0.000 0.294 120 T C -1.143 173.530 174.700 -0.044 0.000 1.119 120 T CA -0.822 61.369 62.100 0.152 0.000 1.007 120 T CB 0.751 69.714 68.868 0.158 0.000 1.225 120 T HN 0.433 nan 8.240 nan 0.000 0.515 121 W N 0.379 121.622 121.300 -0.095 0.000 2.666 121 W HA 0.710 5.371 4.660 0.002 0.000 0.334 121 W C 0.143 176.335 176.519 -0.545 0.000 1.051 121 W CA -0.912 56.221 57.345 -0.354 0.000 1.224 121 W CB 1.674 30.883 29.460 -0.419 0.000 1.405 121 W HN 0.369 nan 8.180 nan 0.000 0.513 122 R N 2.080 122.240 120.500 -0.567 0.000 2.460 122 R HA 0.423 4.764 4.340 0.002 0.000 0.303 122 R C -1.549 174.363 176.300 -0.646 0.000 0.968 122 R CA -1.204 54.540 56.100 -0.592 0.000 0.889 122 R CB 1.377 31.177 30.300 -0.833 0.000 1.123 122 R HN 0.502 nan 8.270 nan 0.000 0.455 123 Y N 0.770 121.035 120.300 -0.058 0.000 2.341 123 Y HA 0.174 4.725 4.550 0.003 0.000 0.338 123 Y C 0.315 176.230 175.900 0.024 0.000 0.965 123 Y CA -1.042 57.057 58.100 -0.002 0.000 1.108 123 Y CB 1.146 39.601 38.460 -0.009 0.000 1.180 123 Y HN 0.667 nan 8.280 nan 0.000 0.458 124 N N 0.955 119.766 118.700 0.184 0.000 2.691 124 N HA -0.118 4.624 4.740 0.002 0.000 0.277 124 N C -0.892 174.698 175.510 0.134 0.000 1.029 124 N CA 0.746 53.882 53.050 0.144 0.000 0.798 124 N CB -0.492 38.063 38.487 0.114 0.000 0.922 124 N HN 0.674 nan 8.380 nan 0.000 0.562 125 A N 0.280 123.205 122.820 0.174 0.000 2.384 125 A HA 0.836 5.157 4.320 0.002 0.000 0.312 125 A C -2.500 175.223 177.584 0.232 0.000 1.113 125 A CA -1.814 50.337 52.037 0.190 0.000 0.779 125 A CB 1.310 20.413 19.000 0.173 0.000 1.307 125 A HN 0.052 nan 8.150 nan 0.000 0.436 126 P HA 0.242 nan 4.420 nan 0.000 0.266 126 P C -0.162 177.234 177.300 0.160 0.000 1.195 126 P CA 0.427 63.603 63.100 0.127 0.000 0.768 126 P CB 0.833 32.598 31.700 0.109 0.000 0.838 127 S N 1.124 116.791 115.700 -0.056 0.000 2.643 127 S HA 0.343 4.815 4.470 0.002 0.000 0.270 127 S C 0.946 175.191 174.600 -0.591 0.000 1.166 127 S CA -0.781 57.183 58.200 -0.394 0.000 0.815 127 S CB 0.242 63.114 63.200 -0.545 0.000 1.139 127 S HN 0.375 nan 8.310 nan 0.000 0.472 128 I N -1.904 117.994 120.570 -1.120 0.000 2.850 128 I HA 0.156 4.328 4.170 0.002 0.000 0.266 128 I C 1.111 176.939 176.117 -0.481 0.000 1.257 128 I CA 1.211 62.029 61.300 -0.803 0.000 1.465 128 I CB -0.473 36.887 38.000 -1.067 0.000 1.091 128 I HN 0.672 nan 8.210 nan 0.000 0.467 129 E N 1.393 121.331 120.200 -0.436 0.000 2.548 129 E HA 0.363 4.714 4.350 0.002 0.000 0.206 129 E C 0.834 177.332 176.600 -0.171 0.000 1.005 129 E CA 0.191 56.434 56.400 -0.262 0.000 0.951 129 E CB 0.663 30.220 29.700 -0.239 0.000 1.035 129 E HN 0.670 nan 8.360 nan 0.000 0.470 130 G N 0.875 109.578 108.800 -0.162 0.000 2.660 130 G HA2 -0.242 3.719 3.960 0.002 0.000 0.215 130 G HA3 -0.242 3.719 3.960 0.002 0.000 0.215 130 G C -0.059 174.820 174.900 -0.035 0.000 1.345 130 G CA -0.613 44.438 45.100 -0.081 0.000 0.877 130 G HN 0.082 nan 8.290 nan 0.000 0.549 131 T N 2.898 117.457 114.554 0.008 0.000 2.784 131 T HA 0.509 4.861 4.350 0.002 0.000 0.291 131 T C 0.610 175.358 174.700 0.080 0.000 0.942 131 T CA 0.486 62.620 62.100 0.057 0.000 1.161 131 T CB 0.039 68.938 68.868 0.052 0.000 0.885 131 T HN 0.627 nan 8.240 nan 0.000 0.534 132 R N 1.971 122.566 120.500 0.158 0.000 2.781 132 R HA 0.502 4.843 4.340 0.002 0.000 0.269 132 R C -0.863 175.621 176.300 0.306 0.000 1.025 132 R CA -0.825 55.398 56.100 0.206 0.000 0.914 132 R CB 1.727 32.129 30.300 0.170 0.000 1.236 132 R HN 0.395 nan 8.270 nan 0.000 0.465 133 T N 2.302 117.014 114.554 0.264 0.000 2.779 133 T HA 0.639 4.990 4.350 0.002 0.000 0.280 133 T C -1.123 173.759 174.700 0.303 0.000 0.987 133 T CA -0.472 61.737 62.100 0.182 0.000 0.966 133 T CB 0.433 69.393 68.868 0.153 0.000 0.933 133 T HN 0.499 nan 8.240 nan 0.000 0.442 134 Y N 0.191 120.542 120.300 0.085 0.000 2.689 134 Y HA 0.626 5.177 4.550 0.003 0.000 0.333 134 Y C -0.849 174.858 175.900 -0.321 0.000 1.208 134 Y CA -1.619 56.450 58.100 -0.053 0.000 1.055 134 Y CB 0.873 39.291 38.460 -0.070 0.000 1.304 134 Y HN 0.386 nan 8.280 nan 0.000 0.455 135 Q N 1.333 120.797 119.800 -0.560 0.000 2.259 135 Q HA 0.481 4.823 4.340 0.002 0.000 0.246 135 Q C -1.300 174.342 176.000 -0.596 0.000 0.920 135 Q CA -0.771 54.502 55.803 -0.885 0.000 0.895 135 Q CB 1.452 29.624 28.738 -0.944 0.000 1.220 135 Q HN 0.638 nan 8.270 nan 0.000 0.439 136 Q N 1.417 120.910 119.800 -0.511 0.000 2.340 136 Q HA 0.486 4.828 4.340 0.002 0.000 0.268 136 Q C -1.325 174.511 176.000 -0.274 0.000 1.031 136 Q CA -0.528 55.003 55.803 -0.453 0.000 0.804 136 Q CB 1.526 30.131 28.738 -0.222 0.000 1.286 136 Q HN 0.378 nan 8.270 nan 0.000 0.448 137 F N 1.049 120.618 119.950 -0.635 0.000 2.450 137 F HA 0.580 5.108 4.527 0.002 0.000 0.332 137 F C -0.717 174.555 175.800 -0.880 0.000 1.093 137 F CA -1.640 55.893 58.000 -0.778 0.000 1.003 137 F CB 0.959 39.240 39.000 -1.198 0.000 1.151 137 F HN 0.496 nan 8.300 nan 0.000 0.474 138 W N 0.172 121.328 121.300 -0.239 0.000 3.022 138 W HA 0.630 5.292 4.660 0.003 0.000 0.335 138 W C -0.835 175.843 176.519 0.266 0.000 1.133 138 W CA -0.661 56.736 57.345 0.086 0.000 1.219 138 W CB 2.021 31.595 29.460 0.190 0.000 1.409 138 W HN 0.194 nan 8.180 nan 0.000 0.507 139 S N 1.603 117.745 115.700 0.737 0.000 2.552 139 S HA 0.703 5.174 4.470 0.002 0.000 0.314 139 S C -1.093 173.935 174.600 0.714 0.000 1.099 139 S CA -0.701 57.934 58.200 0.726 0.000 1.070 139 S CB 1.254 64.858 63.200 0.673 0.000 0.998 139 S HN 0.209 nan 8.310 nan 0.000 0.474 140 V N 4.060 124.373 119.914 0.667 0.000 2.407 140 V HA 0.443 4.565 4.120 0.002 0.000 0.291 140 V C 0.374 176.715 176.094 0.412 0.000 1.018 140 V CA -0.907 61.717 62.300 0.541 0.000 0.842 140 V CB 1.406 33.458 31.823 0.382 0.000 0.996 140 V HN 0.774 nan 8.190 nan 0.000 0.426 141 R N 2.426 123.112 120.500 0.309 0.000 2.679 141 R HA 0.110 4.452 4.340 0.002 0.000 0.268 141 R C 1.095 177.481 176.300 0.144 0.000 1.044 141 R CA 0.188 56.174 56.100 -0.190 0.000 1.105 141 R CB 0.564 30.720 30.300 -0.239 0.000 0.989 141 R HN 0.742 nan 8.270 nan 0.000 0.447 142 Q N 1.258 121.084 119.800 0.044 0.000 2.378 142 Q HA -0.091 4.251 4.340 0.002 0.000 0.205 142 Q C -0.223 175.918 176.000 0.234 0.000 0.954 142 Q CA 0.946 56.841 55.803 0.153 0.000 0.901 142 Q CB 0.491 29.283 28.738 0.090 0.000 0.981 142 Q HN 0.465 nan 8.270 nan 0.000 0.483 143 Q N -0.072 119.837 119.800 0.181 0.000 2.394 143 Q HA 0.316 4.657 4.340 0.002 0.000 0.273 143 Q C -1.223 174.811 176.000 0.058 0.000 1.089 143 Q CA -0.500 55.390 55.803 0.145 0.000 0.812 143 Q CB 1.918 30.692 28.738 0.060 0.000 1.353 143 Q HN -0.110 nan 8.270 nan 0.000 0.438 144 K N 1.888 122.197 120.400 -0.152 0.000 2.355 144 K HA 0.385 4.706 4.320 0.002 0.000 0.270 144 K C -0.126 176.422 176.600 -0.085 0.000 1.003 144 K CA -0.016 56.088 56.287 -0.305 0.000 0.957 144 K CB 0.528 32.715 32.500 -0.522 0.000 0.939 144 K HN 0.652 nan 8.250 nan 0.000 0.482 145 R N -0.941 119.557 120.500 -0.003 0.000 2.764 145 R HA 0.326 4.668 4.340 0.002 0.000 0.270 145 R C -0.369 176.022 176.300 0.152 0.000 1.014 145 R CA -0.871 55.270 56.100 0.068 0.000 0.904 145 R CB 1.142 31.497 30.300 0.092 0.000 1.236 145 R HN 0.602 nan 8.270 nan 0.000 0.466 146 T N -2.533 112.111 114.554 0.149 0.000 3.170 146 T HA 0.271 4.623 4.350 0.002 0.000 0.288 146 T C -0.247 174.531 174.700 0.130 0.000 0.992 146 T CA 0.198 62.433 62.100 0.226 0.000 0.909 146 T CB -0.187 68.788 68.868 0.178 0.000 1.133 146 T HN 0.752 nan 8.240 nan 0.000 0.530 147 S N -1.047 114.578 115.700 -0.124 0.000 2.552 147 S HA 0.866 5.337 4.470 0.002 0.000 0.272 147 S C -0.244 174.032 174.600 -0.540 0.000 1.150 147 S CA -0.261 57.600 58.200 -0.566 0.000 0.849 147 S CB 1.566 64.607 63.200 -0.265 0.000 1.113 147 S HN 1.445 nan 8.310 nan 0.000 0.458 148 G N 0.518 108.896 108.800 -0.702 0.000 2.362 148 G HA2 0.389 4.350 3.960 0.002 0.000 0.288 148 G HA3 0.389 4.350 3.960 0.002 0.000 0.288 148 G C -1.168 173.657 174.900 -0.127 0.000 1.305 148 G CA -0.293 44.648 45.100 -0.264 0.000 0.910 148 G HN 1.038 nan 8.290 nan 0.000 0.518 149 T N 0.587 115.171 114.554 0.050 0.000 2.829 149 T HA 0.662 5.013 4.350 0.002 0.000 0.282 149 T C 0.061 174.876 174.700 0.191 0.000 0.990 149 T CA -0.055 62.113 62.100 0.114 0.000 1.028 149 T CB 1.045 69.952 68.868 0.064 0.000 0.951 149 T HN 0.506 nan 8.240 nan 0.000 0.460 150 I N 2.619 123.303 120.570 0.191 0.000 2.411 150 I HA 0.229 4.401 4.170 0.002 0.000 0.284 150 I C 0.216 176.355 176.117 0.036 0.000 1.012 150 I CA -0.649 60.742 61.300 0.152 0.000 1.119 150 I CB 1.671 39.752 38.000 0.135 0.000 1.261 150 I HN 0.516 nan 8.210 nan 0.000 0.448 151 T N 6.985 121.539 114.554 -0.001 0.000 3.176 151 T HA 0.315 4.667 4.350 0.002 0.000 0.301 151 T C 1.646 176.242 174.700 -0.175 0.000 1.115 151 T CA -0.140 61.903 62.100 -0.095 0.000 1.027 151 T CB -0.013 68.795 68.868 -0.100 0.000 1.063 151 T HN 0.405 nan 8.240 nan 0.000 0.669 152 I N 1.562 121.967 120.570 -0.275 0.000 2.208 152 I HA -0.145 4.027 4.170 0.002 0.000 0.245 152 I C 2.774 178.405 176.117 -0.810 0.000 1.097 152 I CA 1.254 62.234 61.300 -0.532 0.000 1.363 152 I CB -0.429 37.183 38.000 -0.647 0.000 1.051 152 I HN 0.655 nan 8.210 nan 0.000 0.413 153 G N 0.865 109.302 108.800 -0.605 0.000 2.450 153 G HA2 -0.263 3.698 3.960 0.002 0.000 0.220 153 G HA3 -0.263 3.698 3.960 0.002 0.000 0.220 153 G C 1.417 176.095 174.900 -0.369 0.000 1.130 153 G CA 0.786 45.604 45.100 -0.471 0.000 0.760 153 G HN 0.324 nan 8.290 nan 0.000 0.557 154 N N 0.279 118.756 118.700 -0.372 0.000 2.188 154 N HA -0.057 4.684 4.740 0.002 0.000 0.184 154 N C 1.867 177.052 175.510 -0.541 0.000 1.018 154 N CA 0.798 53.616 53.050 -0.387 0.000 0.858 154 N CB -0.470 37.786 38.487 -0.384 0.000 0.989 154 N HN 0.433 nan 8.380 nan 0.000 0.426 155 H N -0.180 118.521 119.070 -0.615 0.000 2.321 155 H HA -0.046 4.511 4.556 0.002 0.000 0.300 155 H C 1.664 176.289 175.328 -1.173 0.000 1.087 155 H CA 0.988 56.465 56.048 -0.953 0.000 1.319 155 H CB -0.337 28.801 29.762 -1.040 0.000 1.379 155 H HN 0.166 nan 8.280 nan 0.000 0.501 156 F N 1.731 121.158 119.950 -0.870 0.000 2.126 156 F HA -0.157 4.372 4.527 0.002 0.000 0.299 156 F C 2.210 177.809 175.800 -0.334 0.000 1.096 156 F CA 0.741 58.385 58.000 -0.594 0.000 1.255 156 F CB -0.818 37.994 39.000 -0.314 0.000 0.997 156 F HN 0.121 nan 8.300 nan 0.000 0.479 157 D N -0.043 120.289 120.400 -0.114 0.000 2.117 157 D HA -0.081 4.561 4.640 0.002 0.000 0.198 157 D C 2.393 178.629 176.300 -0.107 0.000 0.982 157 D CA 1.372 55.317 54.000 -0.092 0.000 0.828 157 D CB -0.562 40.173 40.800 -0.109 0.000 0.967 157 D HN 0.193 nan 8.370 nan 0.000 0.464 158 A N 0.803 123.509 122.820 -0.189 0.000 1.902 158 A HA -0.171 4.151 4.320 0.002 0.000 0.217 158 A C 1.993 179.586 177.584 0.016 0.000 1.181 158 A CA 1.021 52.988 52.037 -0.118 0.000 0.623 158 A CB -0.993 17.904 19.000 -0.173 0.000 0.818 158 A HN 0.211 nan 8.150 nan 0.000 0.443 159 W N -0.280 120.960 121.300 -0.100 0.000 2.335 159 W HA -0.098 4.564 4.660 0.003 0.000 0.311 159 W C 2.851 179.230 176.519 -0.234 0.000 1.213 159 W CA 0.800 58.019 57.345 -0.210 0.000 1.274 159 W CB -1.405 27.912 29.460 -0.238 0.000 1.148 159 W HN 0.432 nan 8.180 nan 0.000 0.498 160 A N 0.537 123.394 122.820 0.062 0.000 1.908 160 A HA -0.217 4.105 4.320 0.002 0.000 0.218 160 A C 2.129 179.699 177.584 -0.024 0.000 1.181 160 A CA 1.899 53.934 52.037 -0.002 0.000 0.627 160 A CB -0.838 18.164 19.000 0.003 0.000 0.818 160 A HN 0.303 nan 8.150 nan 0.000 0.445 161 R N -0.691 119.796 120.500 -0.022 0.000 2.152 161 R HA -0.077 4.265 4.340 0.002 0.000 0.232 161 R C 1.895 178.173 176.300 -0.037 0.000 1.117 161 R CA 1.083 57.165 56.100 -0.029 0.000 0.981 161 R CB -0.350 29.930 30.300 -0.033 0.000 0.870 161 R HN 0.492 nan 8.270 nan 0.000 0.451 162 A N -0.120 122.671 122.820 -0.049 0.000 2.307 162 A HA 0.278 4.600 4.320 0.002 0.000 0.218 162 A C 1.263 178.792 177.584 -0.092 0.000 1.228 162 A CA 0.592 52.585 52.037 -0.074 0.000 0.857 162 A CB 0.070 19.011 19.000 -0.098 0.000 0.897 162 A HN 0.423 nan 8.150 nan 0.000 0.495 163 G N -1.289 107.462 108.800 -0.081 0.000 2.159 163 G HA2 -0.260 3.701 3.960 0.002 0.000 0.256 163 G HA3 -0.260 3.701 3.960 0.002 0.000 0.256 163 G C 0.140 174.957 174.900 -0.138 0.000 0.977 163 G CA 0.423 45.478 45.100 -0.074 0.000 0.652 163 G HN 0.428 nan 8.290 nan 0.000 0.531 164 M N 1.981 121.405 119.600 -0.292 0.000 2.206 164 M HA 0.316 4.798 4.480 0.002 0.000 0.353 164 M C -0.282 175.797 176.300 -0.368 0.000 1.242 164 M CA -0.376 54.486 55.300 -0.730 0.000 1.179 164 M CB 0.510 32.224 32.600 -1.476 0.000 1.374 164 M HN 0.062 nan 8.290 nan 0.000 0.427 165 N N 3.917 122.632 118.700 0.024 0.000 2.438 165 N HA 0.495 5.237 4.740 0.002 0.000 0.282 165 N C -0.859 174.787 175.510 0.228 0.000 1.037 165 N CA -0.297 52.821 53.050 0.113 0.000 0.942 165 N CB 1.820 40.339 38.487 0.053 0.000 1.136 165 N HN 0.519 nan 8.380 nan 0.000 0.481 166 L N 0.722 121.998 121.223 0.087 0.000 2.379 166 L HA 0.494 4.835 4.340 0.002 0.000 0.269 166 L C 1.537 178.311 176.870 -0.160 0.000 1.084 166 L CA -0.560 54.226 54.840 -0.089 0.000 0.802 166 L CB 1.051 42.934 42.059 -0.294 0.000 1.175 166 L HN 0.513 nan 8.230 nan 0.000 0.448 167 G N 0.342 109.000 108.800 -0.236 0.000 2.630 167 G HA2 0.274 4.236 3.960 0.002 0.000 0.223 167 G HA3 0.274 4.236 3.960 0.002 0.000 0.223 167 G C -0.576 174.148 174.900 -0.293 0.000 1.434 167 G CA -0.463 44.511 45.100 -0.209 0.000 1.057 167 G HN 0.518 nan 8.290 nan 0.000 0.570 168 S N 0.434 116.012 115.700 -0.203 0.000 2.528 168 S HA 0.226 4.697 4.470 0.002 0.000 0.277 168 S C -0.160 174.324 174.600 -0.194 0.000 1.297 168 S CA -0.359 57.750 58.200 -0.151 0.000 1.052 168 S CB 0.170 63.325 63.200 -0.075 0.000 0.917 168 S HN 0.378 nan 8.310 nan 0.000 0.492 169 H N 2.728 121.782 119.070 -0.027 0.000 2.764 169 H HA 0.116 4.674 4.556 0.002 0.000 0.341 169 H C 0.608 175.927 175.328 -0.014 0.000 1.072 169 H CA 0.356 56.404 56.048 -0.000 0.000 1.444 169 H CB 0.643 30.433 29.762 0.046 0.000 1.458 169 H HN 0.675 nan 8.280 nan 0.000 0.572 170 D N 1.519 121.959 120.400 0.067 0.000 2.440 170 D HA -0.003 4.639 4.640 0.002 0.000 0.282 170 D C 0.013 176.345 176.300 0.053 0.000 1.189 170 D CA -0.415 53.583 54.000 -0.004 0.000 1.105 170 D CB 0.774 41.495 40.800 -0.131 0.000 1.173 170 D HN 0.458 nan 8.370 nan 0.000 0.577 171 Y N 0.389 120.675 120.300 -0.022 0.000 2.296 171 Y HA 0.359 4.911 4.550 0.002 0.000 0.343 171 Y C -0.193 175.774 175.900 0.113 0.000 1.292 171 Y CA -0.588 57.471 58.100 -0.069 0.000 1.490 171 Y CB 0.222 38.523 38.460 -0.265 0.000 1.359 171 Y HN 0.159 nan 8.280 nan 0.000 0.599 172 Q N 3.192 123.299 119.800 0.512 0.000 2.296 172 Q HA 0.584 4.925 4.340 0.002 0.000 0.254 172 Q C -1.850 174.495 176.000 0.574 0.000 0.936 172 Q CA -0.621 55.465 55.803 0.471 0.000 0.834 172 Q CB 1.478 30.492 28.738 0.461 0.000 1.340 172 Q HN 0.902 nan 8.270 nan 0.000 0.428 173 I N 0.010 120.865 120.570 0.475 0.000 2.865 173 I HA 0.593 4.764 4.170 0.002 0.000 0.302 173 I C -1.156 175.146 176.117 0.309 0.000 1.140 173 I CA -1.418 60.109 61.300 0.378 0.000 1.021 173 I CB 2.181 40.363 38.000 0.303 0.000 1.233 173 I HN 0.630 nan 8.210 nan 0.000 0.427 174 M N 4.574 124.331 119.600 0.263 0.000 2.094 174 M HA 0.648 5.130 4.480 0.002 0.000 0.348 174 M C -0.411 176.035 176.300 0.244 0.000 1.267 174 M CA 0.013 55.443 55.300 0.216 0.000 1.125 174 M CB 0.337 33.062 32.600 0.208 0.000 1.527 174 M HN 0.802 nan 8.290 nan 0.000 0.447 175 A N 3.447 126.369 122.820 0.169 0.000 2.325 175 A HA 0.814 5.136 4.320 0.002 0.000 0.333 175 A C -0.398 177.279 177.584 0.155 0.000 1.155 175 A CA -0.647 51.470 52.037 0.133 0.000 0.814 175 A CB 0.787 19.787 19.000 0.001 0.000 1.206 175 A HN 0.684 nan 8.150 nan 0.000 0.482 176 T N 2.369 117.063 114.554 0.234 0.000 2.767 176 T HA 0.462 4.813 4.350 0.002 0.000 0.284 176 T C -0.497 174.185 174.700 -0.030 0.000 0.973 176 T CA -0.194 62.040 62.100 0.224 0.000 0.996 176 T CB 0.613 69.773 68.868 0.487 0.000 0.927 176 T HN 0.662 nan 8.240 nan 0.000 0.456 177 E N 1.282 121.358 120.200 -0.206 0.000 2.199 177 E HA 0.654 5.006 4.350 0.002 0.000 0.269 177 E C -0.221 175.920 176.600 -0.764 0.000 0.899 177 E CA -1.122 54.955 56.400 -0.540 0.000 0.772 177 E CB 2.257 31.815 29.700 -0.236 0.000 1.155 177 E HN 0.716 nan 8.360 nan 0.000 0.408 178 G N 1.448 109.414 108.800 -1.390 0.000 2.659 178 G HA2 0.449 4.410 3.960 0.002 0.000 0.296 178 G HA3 0.449 4.410 3.960 0.002 0.000 0.296 178 G C -2.148 172.530 174.900 -0.371 0.000 1.369 178 G CA -0.492 44.062 45.100 -0.909 0.000 0.937 178 G HN 0.379 nan 8.290 nan 0.000 0.485 179 Y N 0.708 120.923 120.300 -0.142 0.000 2.322 179 Y HA 0.359 4.910 4.550 0.002 0.000 0.324 179 Y C 0.884 176.854 175.900 0.118 0.000 1.027 179 Y CA -0.668 57.425 58.100 -0.010 0.000 1.179 179 Y CB 1.131 39.580 38.460 -0.018 0.000 1.136 179 Y HN 0.861 nan 8.280 nan 0.000 0.449 180 Q N 1.494 121.133 119.800 -0.267 0.000 2.284 180 Q HA -0.228 4.113 4.340 0.002 0.000 0.205 180 Q C 0.388 176.454 176.000 0.111 0.000 0.682 180 Q CA 1.419 57.108 55.803 -0.190 0.000 1.401 180 Q CB -1.507 26.951 28.738 -0.466 0.000 1.643 180 Q HN 0.726 nan 8.270 nan 0.000 0.717 181 S N -0.640 115.264 115.700 0.339 0.000 2.546 181 S HA 0.604 5.075 4.470 0.002 0.000 0.265 181 S C 0.409 175.242 174.600 0.388 0.000 1.190 181 S CA -0.599 57.858 58.200 0.429 0.000 1.014 181 S CB 1.403 64.957 63.200 0.589 0.000 1.087 181 S HN 0.172 nan 8.310 nan 0.000 0.525 182 S N -1.264 114.490 115.700 0.089 0.000 2.638 182 S HA 0.951 5.423 4.470 0.002 0.000 0.302 182 S C 0.127 174.157 174.600 -0.951 0.000 1.096 182 S CA -0.169 57.815 58.200 -0.360 0.000 0.953 182 S CB 1.552 64.619 63.200 -0.222 0.000 1.107 182 S HN 1.310 nan 8.310 nan 0.000 0.503 183 G N 0.575 108.397 108.800 -1.629 0.000 2.333 183 G HA2 0.494 4.455 3.960 0.002 0.000 0.288 183 G HA3 0.494 4.455 3.960 0.002 0.000 0.288 183 G C -1.384 172.614 174.900 -1.502 0.000 1.286 183 G CA -0.021 44.149 45.100 -1.550 0.000 0.865 183 G HN 1.369 nan 8.290 nan 0.000 0.506 184 S N -1.636 113.506 115.700 -0.931 0.000 2.596 184 S HA 0.937 5.408 4.470 0.002 0.000 0.270 184 S C -0.522 174.158 174.600 0.134 0.000 1.155 184 S CA 0.417 58.468 58.200 -0.250 0.000 0.827 184 S CB 1.556 64.674 63.200 -0.136 0.000 1.130 184 S HN 2.487 nan 8.310 nan 0.000 0.467 185 S N -0.031 115.868 115.700 0.333 0.000 2.570 185 S HA 0.847 5.318 4.470 0.002 0.000 0.270 185 S C -1.282 173.430 174.600 0.187 0.000 1.149 185 S CA -0.727 57.676 58.200 0.338 0.000 0.837 185 S CB 1.601 65.133 63.200 0.555 0.000 1.124 185 S HN 0.939 nan 8.310 nan 0.000 0.465 186 T N 1.409 116.024 114.554 0.101 0.000 2.928 186 T HA 0.682 5.034 4.350 0.002 0.000 0.296 186 T C -1.248 173.390 174.700 -0.104 0.000 1.000 186 T CA -0.510 61.580 62.100 -0.017 0.000 0.989 186 T CB 1.422 70.304 68.868 0.022 0.000 1.005 186 T HN 0.746 nan 8.240 nan 0.000 0.442 187 V N 2.116 121.813 119.914 -0.361 0.000 2.709 187 V HA 0.793 4.915 4.120 0.002 0.000 0.308 187 V C -0.391 175.569 176.094 -0.223 0.000 1.062 187 V CA -0.772 61.351 62.300 -0.296 0.000 0.901 187 V CB 2.193 33.771 31.823 -0.409 0.000 1.003 187 V HN 0.855 nan 8.190 nan 0.000 0.425 188 S N 3.805 119.487 115.700 -0.030 0.000 2.532 188 S HA 0.851 5.322 4.470 0.002 0.000 0.299 188 S C -1.241 173.409 174.600 0.082 0.000 1.105 188 S CA -0.393 57.803 58.200 -0.006 0.000 1.018 188 S CB 1.286 64.480 63.200 -0.010 0.000 1.021 188 S HN 0.681 nan 8.310 nan 0.000 0.483 189 I N 3.939 124.535 120.570 0.042 0.000 2.730 189 I HA 0.813 4.985 4.170 0.002 0.000 0.298 189 I C -0.819 175.386 176.117 0.146 0.000 1.089 189 I CA 0.191 61.590 61.300 0.165 0.000 1.041 189 I CB 2.239 40.364 38.000 0.208 0.000 1.235 189 I HN 0.784 nan 8.210 nan 0.000 0.423 190 S N 3.724 119.633 115.700 0.349 0.000 2.588 190 S HA 0.586 5.057 4.470 0.002 0.000 0.269 190 S C -1.043 173.866 174.600 0.515 0.000 1.157 190 S CA -1.021 57.473 58.200 0.490 0.000 0.824 190 S CB 1.168 64.562 63.200 0.323 0.000 1.126 190 S HN 0.643 nan 8.310 nan 0.000 0.464 191 E N 0.165 120.674 120.200 0.514 0.000 2.404 191 E HA 0.532 4.883 4.350 0.002 0.000 0.261 191 E C 0.637 177.328 176.600 0.152 0.000 1.074 191 E CA 0.798 57.334 56.400 0.228 0.000 0.917 191 E CB 0.522 30.299 29.700 0.128 0.000 0.965 191 E HN 1.240 nan 8.360 nan 0.000 0.433 192 G N 0.000 108.844 108.800 0.073 0.000 5.446 192 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 192 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 192 G CA 0.000 45.130 45.100 0.051 0.000 0.502 192 G HN 0.000 nan 8.290 nan 0.000 0.925